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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742421
CHEMBL1742421
Compound Name ARNOLOL
ChEMBL Synonyms ARNOLOL
Max Phase 0
Trade Names
Molecular Formula C14H23NO3

Additional synonyms for CHEMBL1742421 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCc1ccc(OCC(O)C(C)(C)N)cc1
Standard InChI InChI=1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8 ...
Download InChI
Standard InChI Key LAWLHMWODZUZJH-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742421

Molecule Features

CHEMBL1742421 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ARNOLOL
The Cochrane Collaboration ARNOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742421. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.941
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.705
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.655
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.515
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.300

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.689
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.536
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.477
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.457
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.377

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
253.3 253.1678 1.35 7 64.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.01 9.03 1.08 -1.14 1 18 0.77

Structural Alerts

There are no structural alerts for CHEMBL1742421

Compound Cross References

ChemSpider ChemSpider:LAWLHMWODZUZJH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742421



ACToR 87129-71-3
IBM Patent System D5A14D8A011E7F8FB76B9F834C831CC9
PubChem 65653
PubChem: Thomson Pharma 15440979
SureChEMBL SCHEMBL1253228

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LAWLHMWODZUZJH-UHFFFAOYSA-N spacer
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